5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

C31H34F2N6O2 — CID 118381827

IUPAC5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cc(CN6CCCCC6)cc(F)c5F)cc34)cn2)CC(C)O1
InChIInChI=1S/C31H34F2N6O2/c1-19-16-39(17-20(2)41-19)28-9-7-23(15-34-28)35-31(40)30-25-14-22(6-8-27(25)36-37-30)24-12-21(13-26(32)29(24)33)18-38-10-4-3-5-11-38/h6-9,12-15,19-20H,3-5,10-11,16-18H2,1-2H3,(H,35,40)(H,36,37)
InChIKeyILDOZRUUOSXQHX-UHFFFAOYSA-N
MW560.65 g/mol
LogP5.75
Rot. Bonds6

About 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide

5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 118381827) has the molecular formula C31H34F2N6O2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID118381827
Molecular FormulaC31H34F2N6O2
Molecular Weight560.65 g/mol
Exact Mass560.27
IUPAC Name5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCC1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cc(CN6CCCCC6)cc(F)c5F)cc34)cn2)CC(C)O1
InChIInChI=1S/C31H34F2N6O2/c1-19-16-39(17-20(2)41-19)28-9-7-23(15-34-28)35-31(40)30-25-14-22(6-8-27(25)36-37-30)24-12-21(13-26(32)29(24)33)18-38-10-4-3-5-11-38/h6-9,12-15,19-20H,3-5,10-11,16-18H2,1-2H3,(H,35,40)(H,36,37)
InChIKeyILDOZRUUOSXQHX-UHFFFAOYSA-N
XLogP5.75
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide (CID 118381827) is 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is CC1CN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cc(CN6CCCCC6)cc(F)c5F)cc34)cn2)CC(C)O1.
What is the InChIKey of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is ILDOZRUUOSXQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N6O2/c1-19-16-39(17-20(2)41-19)28-9-7-23(15-34-28)35-31(40)30-25-14-22(6-8-27(25)36-37-30)24-12-21(13-26(32)29(24)33)18-38-10-4-3-5-11-38/h6-9,12-15,19-20H,3-5,10-11,16-18H2,1-2H3,(H,35,40)(H,36,37).
What are the key properties of 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 560.65 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-difluoro-5-(piperidin-1-ylmethyl)phenyl]-N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 118381827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).